[4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide

C13H17ClFNO4S — CID 65006045

IUPAC[4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1(COc2ccc(F)cc2Cl)CCOCC1
InChIInChI=1S/C13H17ClFNO4S/c14-11-7-10(15)1-2-12(11)20-8-13(9-21(16,17)18)3-5-19-6-4-13/h1-2,7H,3-6,8-9H2,(H2,16,17,18)
InChIKeyORWWUPPSVXQXCE-UHFFFAOYSA-N
MW337.80 g/mol
LogP1.94
Rot. Bonds5

About [4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide

[4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide (PubChem CID 65006045) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide
PubChem CID65006045
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name[4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1(COc2ccc(F)cc2Cl)CCOCC1
InChIInChI=1S/C13H17ClFNO4S/c14-11-7-10(15)1-2-12(11)20-8-13(9-21(16,17)18)3-5-19-6-4-13/h1-2,7H,3-6,8-9H2,(H2,16,17,18)
InChIKeyORWWUPPSVXQXCE-UHFFFAOYSA-N
XLogP1.94
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide?
The IUPAC name of [4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide (CID 65006045) is [4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide?
The canonical SMILES for [4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide is NS(=O)(=O)CC1(COc2ccc(F)cc2Cl)CCOCC1.
What is the InChIKey of [4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide?
The InChIKey is ORWWUPPSVXQXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c14-11-7-10(15)1-2-12(11)20-8-13(9-21(16,17)18)3-5-19-6-4-13/h1-2,7H,3-6,8-9H2,(H2,16,17,18).
What are the key properties of [4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide?
[4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide has a molecular weight of 337.80 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-fluorophenoxy)methyl]oxan-4-yl]methanesulfonamide is sourced from PubChem (CID 65006045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).